GENERAL INFO

Title: Tetrachlorvinphos_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390680
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C12 1.724462
Cl2 C14 1.717455
Cl3 C16 1.715797
Cl4 C17 1.713413
P5 O6 1.617212
P5 O9 1.473906
P5 O8 1.586064
P5 O7 1.579845
O6 C11 1.377470
O7 C18 1.436112
O8 C19 1.435743
C10 C13 1.390117
C10 C12 1.393222
C10 C11 1.474852
C11 C17 1.324209
C12 C15 1.384487
C13 C14 1.382048
C13 H20 1.081933
C14 C16 1.390619
C15 C16 1.384196
C15 H21 1.081062
C17 H22 1.080783
C18 H24 1.088714
C18 H25 1.086027
C18 H23 1.089547
C19 H26 1.088578
C19 H27 1.089738
C19 H28 1.085943

Solvation input

CPCM Dielectric -0.03249826Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75042810 Eh
Nuclear Repulsion 2310.56915863 Eh
Electronic Energy -5180.31958674 Eh
One Electron Energy -8554.23553254 Eh
Two Electron Energy 3373.91594580 Eh
Potential Energy -5733.25435444 Eh
Kinetic Energy 2863.50392633 Eh
Virial Ratio 2.00218142
Dispersion correction -0.018554721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.09454 15.53881 1.44427
y -7.18375 5.42741 -1.75634
z 7.96024 -8.16271 -0.20247
μ [Debye] 5.80267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7504281 Eh
Final Single Point Energy -2869.76898283
CPCM Dielectric -0.03249826 Eh
Nuclear Repulsion 2310.56915863 Eh
Dispersion correction -0.018554721 Eh

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